XCW
Summary
| Name: | 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide |
| Formula: | C23 H26 Cl2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 493.383 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4,5-bis(chloranyl)-~{N}-[(1~{S})-1-cyclohexyl-2-[[(3~{S})-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-2-oxidanylidene-ethyl]-1~{H}-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc([NH]c1Cl)C(=O)NC(C1CCCCC1)C(=O)NC1COc2ccccc2N(C)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C23H26Cl2N4O4/c1-29-17-9-5-6-10-18(17)33-12-16(23(29)32)27-22(31)19(13-7-3-2-4-8-13)28-21(30)15-11-14(24)20(25)26-15/h5-6,9-11,13,16,19,26H,2-4,7-8,12H2,1H3,(H,27,31)(H,28,30)/t16-,19-/m0/s1 |
| InChIKey | InChI | 1.06 | KNGGBVKZAMTVPS-LPHOPBHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H](COc2ccccc12)NC(=O)[C@@H](NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH](COc2ccccc12)NC(=O)[CH](NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2ccccc2OC[C@@H](C1=O)NC(=O)[C@H](C3CCCCC3)NC(=O)c4cc(c([nH]4)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2ccccc2OCC(C1=O)NC(=O)C(C3CCCCC3)NC(=O)c4cc(c([nH]4)Cl)Cl |
